GENERAL INFO

Title: 000242653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -640.172448394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0451 -7.1358 2.7589 11.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8223 -70.4423 -74.7335 4.1351 1.6498 -0.7475

JOB |

Energies

Energy Value Units
SCF Done: -640.172455673 Eh
Zero-point correction 0.155231 Eh
Thermal correction to Energy 0.166530 Eh
Thermal correction to Enthalpy 0.167474 Eh
Thermal correction to Gibbs Free Energy 0.116871 Eh
Sum of electronic and zero-point Energies -640.017224 Eh
Sum of electronic and thermal Energies -640.005926 Eh
Sum of electronic and thermal Enthalpies -640.004981 Eh
Sum of electronic and thermal Free Energies -640.055584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2370 7.0562 -2.3699 11.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3710 -70.8666 -74.5420 -5.1434 -1.9734 -0.7993

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